1082702
  -OEChem-10051720523D

 26 27  0     0  0  0  0  0  0999 V2000
   -0.4297    0.3286    0.0018 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8879    0.3260   -1.1806 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4559   -0.7902   -0.0961 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8968   -0.3739   -0.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8339    0.1961    0.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5487   -0.3004    1.1916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4151   -1.0683   -0.0933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6415    1.3290    0.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5914   -0.0570   -1.1738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8038   -1.1998   -0.0909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0301    1.1976    0.1052 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8829    0.0896    1.2254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6113   -0.0668    0.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5016    0.3894    0.0223 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2930   -1.3308   -1.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2668   -1.5077    0.7134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0527    1.2681    0.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0363   -0.5396    2.1189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8255   -1.9765   -0.1740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2012    2.3199    0.1788 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1250   -0.0966   -2.1529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2569   -2.1840   -0.1666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6590    2.0797    0.1825 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4214    0.1575    2.1637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6925   -0.1690    0.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5411    0.6988   -0.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  1 17  1  0  0  0  0
  2  9  1  0  0  0  0
  2 14  2  0  0  0  0
  3  4  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  2  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6 12  2  0  0  0  0
  6 18  1  0  0  0  0
  7 10  1  0  0  0  0
  7 19  1  0  0  0  0
  8 11  2  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 13  2  0  0  0  0
 10 22  1  0  0  0  0
 11 13  1  0  0  0  0
 11 23  1  0  0  0  0
 12 14  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06851

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/BJXLHKJBRORJJJ-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
C(NC1=CC=CC=C1)C1=CC=CN=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H12N2/c1-2-6-12(7-3-1)14-10-11-5-4-8-13-9-11/h1-9,14H,10H2

> <INCHI_KEY>
BJXLHKJBRORJJJ-UHFFFAOYSA-N

> <FORMULA>
C12H12N2

> <MOLECULAR_WEIGHT>
184.2371

> <EXACT_MASS>
184.100048394

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.006804873165557283

> <JCHEM_AVERAGE_POLARIZABILITY>
20.728348065288703

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[(pyridin-3-yl)methyl]aniline

> <ALOGPS_LOGP>
2.47

> <JCHEM_LOGP>
1.9528246336666668

> <ALOGPS_LOGS>
-1.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.8627056604670535

> <JCHEM_POLAR_SURFACE_AREA>
24.92

> <JCHEM_REFRACTIVITY>
58.70750000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.10e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

$$$$